MMsINC Database Search


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MMsINC code: MMs00371180

Type: Neutral
Formula: C₁₉H₁₅N₃O₅

SMILES:

O=C\1N(c2cc(ccc2)C)C(=O)NC(=O)/C/1=C\Nc1cc(ccc1)C(O)=O

InChI:

InChI=1/C19H15N3O5/c1-11-4-2-7-14(8-11)22-17(24)15(16(23)21-19(22)27)10-20-13-6-3-5-12(9-13)18(25)26/h2-10,20H,1H3,(H,25,26)(H,21,23,27)/b15-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.186 kcal/mol

Physical Properties
Molecular Weight: 365.345 g/mol	logS: -4.56194	SlogP: 2.27202	Reactive groups: 0

Topological Properties
Globularity: 0.0486839	Sterimol/B1: 2.44432	Sterimol/B2: 3.60568	Sterimol/B3: 5.76888
Sterimol/B4: 7.72623	Sterimol/L: 17.0373

Surface and Volume Properties
Accessible surface: 603.87	Positive charged surface: 321.742	Negative charged surface: 282.128	Volume: 324.625
Hydrophobic surface: 369.207	Hydrophilic surface: 234.663

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00371181
ASINEX-ZINC04797335